Eribaxaban
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Identification
- Generic Name
- Eribaxaban
- DrugBank Accession Number
- DB06920
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 484.907
Monoisotopic: 484.131361124 - Chemical Formula
- C24H22ClFN4O4
- Synonyms
- eribaxabán
- Eribaxaban
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCoagulation factor X Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- Alpha amino acid amides / N-phenylureas / Anilides / Pyrrolidinecarboxamides / N-arylamides / Pyridinones / Chlorobenzenes / Fluorobenzenes / Dihydropyridines / Aryl chlorides show 13 more
- Substituents
- Alpha-amino acid amide / Anilide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group show 33 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5FCH6YDY7Z
- CAS number
- 536748-46-6
- InChI Key
- QQBKAVAGLMGMHI-WIYYLYMNSA-N
- InChI
- InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
- IUPAC Name
- (2R,4R)-N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
- SMILES
- [H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC
References
- General References
- Not Available
- External Links
- PDB Entries
- 2phb
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00717 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.02 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 11.46 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.98 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 128.79 m3·mol-1 Chemaxon Polarizability 47.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.996 Blood Brain Barrier + 0.8529 Caco-2 permeable - 0.5814 P-glycoprotein substrate Substrate 0.6932 P-glycoprotein inhibitor I Inhibitor 0.5161 P-glycoprotein inhibitor II Non-inhibitor 0.7978 Renal organic cation transporter Non-inhibitor 0.7211 CYP450 2C9 substrate Non-substrate 0.7229 CYP450 2D6 substrate Non-substrate 0.8361 CYP450 3A4 substrate Substrate 0.6764 CYP450 1A2 substrate Non-inhibitor 0.7626 CYP450 2C9 inhibitor Non-inhibitor 0.5337 CYP450 2D6 inhibitor Non-inhibitor 0.9138 CYP450 2C19 inhibitor Non-inhibitor 0.531 CYP450 3A4 inhibitor Non-inhibitor 0.8565 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5361 Ames test Non AMES toxic 0.7191 Carcinogenicity Non-carcinogens 0.8675 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4452 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8511 hERG inhibition (predictor II) Inhibitor 0.6807
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fai-0139100000-433cfa2ddf9faa3fee25 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0il0-0269600000-1ad2b107244f2031166e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9i-0220900000-c09b99e07a58c3a676d3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0h3s-6389400000-c741fdc993a6fdb576e3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fi0-1942300000-6be5b154e2a659ed00f3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03ea-8298400000-b2c71473df4c9d140e9f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.57146 predictedDeepCCS 1.0 (2019) [M+H]+ 203.94167 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.85497 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCoagulation factor X
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
- Gene Name
- F10
- Uniprot ID
- P00742
- Uniprot Name
- Coagulation factor X
- Molecular Weight
- 54731.255 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:17 / Updated at February 21, 2021 18:52